EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FD075FS6M3
EPA CompTox	DTXSID7071993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FD075FS6M3

EPA CompTox

DTXSID7071993


InChI Key	WRJGSBPPDFYVSY-UHFFFAOYSA-N
Smiles	Cc1c(CC#N)c2c(cccc2)cc1
InChI	InChI=1S/C13H11N/c1-10-6-7-11-4-2-3-5-13(11)12(10)8-9-14/h2-7H,8H2,1H3

InChI Key

WRJGSBPPDFYVSY-UHFFFAOYSA-N

Smiles

Cc1c(CC#N)c2c(cccc2)cc1

InChI

InChI=1S/C13H11N/c1-10-6-7-11-4-2-3-5-13(11)12(10)8-9-14/h2-7H,8H2,1H3

Property Name	Value
Molecular Formula	C13H11N1
Molecular Weight	181.09
AlogP	3.21
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.79
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H11N1

Molecular Weight

181.09

AlogP

3.21

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.79

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	69815-53-8
NORMAN SUSDAT
FDA SRS	FD075FS6M3
PubChem	112298
ChemSpider	100661.0

Resources

Reference

CAS NUMBER

69815-53-8

NORMAN SUSDAT

FDA SRS

FD075FS6M3

PubChem

112298

ChemSpider

100661.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-METHYL-1-NAPHTHALENEACETONITRILE

Structure

Physicochemical Descriptors

Cross References